12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H19ClF6N6O2 — CID 167249306

About 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167249306) has the molecular formula C24H19ClF6N6O2 and a molecular weight of 572.90 g/mol. Its IUPAC name is 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167249306
• Molecular Formula: C24H19ClF6N6O2
• Molecular Weight: 572.90 g/mol
• Exact Mass: 572.12
• IUPAC Name: 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(c1cnc(C(F)(F)F)nc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC3
• InChI: InChI=1S/C24H19ClF6N6O2/c1-12(14-9-32-22(33-10-14)24(29,30)31)36-6-7-37-19(21(36)39)15-11-35(5-4-18(15)34-37)20(38)13-2-3-17(25)16(8-13)23(26,27)28/h2-3,8-10,12H,4-7,11H2,1H3
• InChIKey: GZSFDLVUNPPTLJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167249306) is 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1cnc(C(F)(F)F)nc1)N1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)CC3.

What is the InChIKey of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is GZSFDLVUNPPTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N6O2/c1-12(14-9-32-22(33-10-14)24(29,30)31)36-6-7-37-19(21(36)39)15-11-35(5-4-18(15)34-37)20(38)13-2-3-17(25)16(8-13)23(26,27)28/h2-3,8-10,12H,4-7,11H2,1H3.

What are the key properties of 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 572.90 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-chloro-3-(trifluoromethyl)benzoyl]-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167249306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).